232
  Mrv0541 02231214322D          

 20 21  0  0  1  0            999 V2000
    1.6498    1.7106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    0.9057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -0.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00232

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)

> <INCHI_KEY>
CESYKOGBSMNBPD-UHFFFAOYSA-N

> <FORMULA>
C9H11Cl2N3O4S2

> <MOLECULAR_WEIGHT>
360.237

> <EXACT_MASS>
358.956802649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00543610169501568

> <JCHEM_AVERAGE_POLARIZABILITY>
31.65376113133475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.5283252613333335

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.539645568265414

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.29168730608368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3959296726388923

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
77.27770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00232

> <SECONDARY_ACCESSION_NUMBERS>
APRD01104

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Methyclothiazide

> <SYNONYMS>
Methyclothiazide

> <PRODUCTS>
Duretic 5mg; Enduronyl; Enduronyl Forte; Methyclothiazide

> <INTERNATIONAL_BRANDS>
Aquatensen; Duretic; Enduron

$$$$